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ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations
Anthony Ferté1, Axel Houssin1, Nina Albouy1,2
1Nantes Université, CNRS, CEISAM, UMR 6230, Nantes F-44000, France. morgane.vacher@univ-nantes.fr.
Abstract:
Excited State Intramolecular Proton Transfer in pyrrol pyridine is theoretically investigated using non-adiabatic dynamics simulations. The photochemical process is completely characterised: the reaction time, the total yield and the accessibility of the conical intersection are evaluated. Finally, new mechanistic interpretation are extracted: the proton transfer reaction in this molecule is shown to be driven by two complementary mechanisms.
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